[email protected]
CAS 961-39-7 2,4,6-Tri-tert-butyl-benzenethiol molecular structure lightbox
CAS RN: 961-39-7

2,4,6-Tri-tert-butyl-benzenethiol

  • Product code: SSC-211894
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 961-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

961-39-7 / 2,4,6-tritert-butylbenzenethiol

Standard CAS: 961-39-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
961-39-7
Multi CAS
No
Molecular Formula
C18H30S
Molecular Weight
278.500000
Exact Mass
278.206822
InChI
InChI=1S/C18H30S/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9/h10-11,19H,1-9H3
InChIKey
USBODICZKVQDMW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
89.79
TPSA
1.0000

LogP / Solubility

WLOGP
5.87
MLOGP
5.17
XLogP3
7.1
Consensus LogP
6.05
Log S (ESOL)
-5.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.08
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us